REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wnl_1_C DATA FIRST_RESID -2 DATA SEQUENCE DKLHSQANLM RLKSDLFNRS XXYPGPTKDD PLTVTLGFTL QDIVKADSST DATA SEQUENCE NEVDLVYYEQ QRWKLNSLMW DPNEYGNITD FRTSAADIWT PDITAYSSTR DATA SEQUENCE PVQVLSPQIA VVTHDGSVMF IPAQRLSFMc DPTGVDSEEG ATcAVKFGSW DATA SEQUENCE VYSGFEIDLK TDTDQVDLSS YYASSKYEIL SATQTRQVQH YSCCPEPYID DATA SEQUENCE VNLVVKFRER R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.352 176.300 0.087 0.000 2.045 -2 D CA 0.000 54.014 54.000 0.023 0.000 0.868 -2 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 -1 K N 0.441 120.881 120.400 0.067 0.000 2.172 -1 K HA 0.145 4.465 4.320 0.000 0.000 0.203 -1 K C 1.874 178.510 176.600 0.059 0.000 1.040 -1 K CA 0.104 56.425 56.287 0.056 0.000 0.974 -1 K CB 0.455 32.975 32.500 0.033 0.000 0.857 -1 K HN -0.125 nan 8.250 nan 0.000 0.464 0 L N 1.342 122.600 121.223 0.058 0.000 2.261 0 L HA -0.185 4.155 4.340 0.000 0.000 0.216 0 L C 2.038 178.945 176.870 0.062 0.000 1.114 0 L CA 1.818 56.686 54.840 0.047 0.000 0.777 0 L CB -0.456 41.630 42.059 0.044 0.000 0.910 0 L HN 0.232 nan 8.230 nan 0.000 0.440 1 H N -1.507 117.560 119.070 -0.006 0.000 2.395 1 H HA -0.074 4.482 4.556 0.000 0.000 0.299 1 H C 2.434 177.761 175.328 -0.003 0.000 1.070 1 H CA 1.402 57.446 56.048 -0.006 0.000 1.356 1 H CB 0.112 29.872 29.762 -0.004 0.000 1.401 1 H HN 0.567 nan 8.280 nan 0.000 0.524 2 S N -0.213 115.537 115.700 0.083 0.000 2.355 2 S HA -0.214 4.256 4.470 0.000 0.000 0.222 2 S C 2.026 176.616 174.600 -0.017 0.000 1.031 2 S CA 1.143 59.363 58.200 0.033 0.000 0.993 2 S CB -0.349 62.879 63.200 0.047 0.000 0.859 2 S HN 0.505 nan 8.310 nan 0.000 0.453 3 Q N 1.387 121.177 119.800 -0.016 0.000 2.096 3 Q HA -0.154 4.186 4.340 0.000 0.000 0.208 3 Q C 2.643 178.597 176.000 -0.078 0.000 0.993 3 Q CA 1.758 57.537 55.803 -0.041 0.000 0.862 3 Q CB -0.658 28.065 28.738 -0.026 0.000 0.915 3 Q HN 0.785 nan 8.270 nan 0.000 0.416 4 A N 1.472 124.233 122.820 -0.098 0.000 1.858 4 A HA -0.210 4.110 4.320 0.000 0.000 0.216 4 A C 1.807 179.301 177.584 -0.148 0.000 1.190 4 A CA 1.520 53.473 52.037 -0.141 0.000 0.617 4 A CB -0.641 18.231 19.000 -0.212 0.000 0.827 4 A HN 0.348 nan 8.150 nan 0.000 0.443 5 N N -0.295 118.312 118.700 -0.155 0.000 2.149 5 N HA -0.169 4.571 4.740 0.000 0.000 0.188 5 N C 1.656 177.128 175.510 -0.063 0.000 1.019 5 N CA 1.713 54.722 53.050 -0.069 0.000 0.857 5 N CB -0.367 38.106 38.487 -0.023 0.000 0.997 5 N HN 0.421 nan 8.380 nan 0.000 0.426 6 L N 1.187 122.333 121.223 -0.128 0.000 2.044 6 L HA 0.048 4.388 4.340 0.000 0.000 0.205 6 L C 2.214 178.899 176.870 -0.308 0.000 1.075 6 L CA 1.327 56.022 54.840 -0.241 0.000 0.747 6 L CB -0.619 41.335 42.059 -0.175 0.000 0.903 6 L HN 0.069 nan 8.230 nan 0.000 0.435 7 M N -1.111 118.366 119.600 -0.205 0.000 2.213 7 M HA -0.180 4.300 4.480 0.000 0.000 0.263 7 M C 2.397 178.583 176.300 -0.190 0.000 1.062 7 M CA 1.377 56.564 55.300 -0.189 0.000 1.105 7 M CB -0.342 32.186 32.600 -0.119 0.000 1.385 7 M HN 0.221 nan 8.290 nan 0.000 0.417 8 R N 0.419 120.831 120.500 -0.147 0.000 2.092 8 R HA -0.141 4.199 4.340 0.000 0.000 0.231 8 R C 2.137 178.367 176.300 -0.117 0.000 1.119 8 R CA 1.198 57.247 56.100 -0.085 0.000 0.970 8 R CB -0.330 29.960 30.300 -0.017 0.000 0.864 8 R HN 0.271 nan 8.270 nan 0.000 0.440 9 L N 1.629 122.679 121.223 -0.287 0.000 2.017 9 L HA -0.146 4.194 4.340 0.000 0.000 0.208 9 L C 1.860 178.263 176.870 -0.778 0.000 1.073 9 L CA 1.887 56.281 54.840 -0.742 0.000 0.745 9 L CB -0.379 40.957 42.059 -1.206 0.000 0.894 9 L HN -0.029 nan 8.230 nan 0.000 0.432 10 K N -0.974 118.939 120.400 -0.810 0.000 2.152 10 K HA -0.139 4.181 4.320 0.000 0.000 0.206 10 K C 2.162 178.419 176.600 -0.572 0.000 1.048 10 K CA 1.475 57.206 56.287 -0.926 0.000 0.933 10 K CB -0.187 31.883 32.500 -0.716 0.000 0.721 10 K HN 0.331 nan 8.250 nan 0.000 0.447 11 S N 1.175 116.689 115.700 -0.311 0.000 2.345 11 S HA -0.145 4.325 4.470 0.000 0.000 0.220 11 S C 1.353 175.885 174.600 -0.113 0.000 1.031 11 S CA 1.540 59.657 58.200 -0.137 0.000 0.996 11 S CB -0.288 62.861 63.200 -0.085 0.000 0.882 11 S HN 0.270 nan 8.310 nan 0.000 0.445 12 D N 1.402 121.722 120.400 -0.132 0.000 2.133 12 D HA -0.111 4.529 4.640 0.000 0.000 0.192 12 D C 1.860 178.113 176.300 -0.078 0.000 1.001 12 D CA 1.026 54.987 54.000 -0.065 0.000 0.844 12 D CB -0.388 40.408 40.800 -0.006 0.000 0.944 12 D HN 0.300 nan 8.370 nan 0.000 0.447 13 L N -1.059 120.031 121.223 -0.221 0.000 2.068 13 L HA -0.040 4.300 4.340 0.000 0.000 0.204 13 L C 2.383 179.301 176.870 0.081 0.000 1.076 13 L CA 0.797 55.545 54.840 -0.154 0.000 0.753 13 L CB -0.298 41.521 42.059 -0.400 0.000 0.910 13 L HN 0.050 nan 8.230 nan 0.000 0.439 14 F N 0.056 119.990 119.950 -0.028 0.000 2.148 14 F HA -0.052 4.475 4.527 0.000 0.000 0.285 14 F C 1.867 177.674 175.800 0.011 0.000 1.092 14 F CA 0.613 58.614 58.000 0.003 0.000 1.218 14 F CB -0.161 38.827 39.000 -0.020 0.000 1.059 14 F HN 0.079 nan 8.300 nan 0.000 0.490 15 N N 0.102 118.923 118.700 0.201 0.000 2.515 15 N HA -0.043 4.697 4.740 0.000 0.000 0.191 15 N C 1.322 176.879 175.510 0.080 0.000 1.182 15 N CA -0.029 53.089 53.050 0.113 0.000 0.879 15 N CB 0.130 38.662 38.487 0.075 0.000 0.984 15 N HN 0.202 nan 8.380 nan 0.000 0.453 16 R N -0.229 120.323 120.500 0.087 0.000 2.531 16 R HA 0.228 4.568 4.340 0.000 0.000 0.316 16 R C -0.353 175.993 176.300 0.077 0.000 0.955 16 R CA 0.071 56.211 56.100 0.066 0.000 1.120 16 R CB 0.648 30.977 30.300 0.048 0.000 1.361 16 R HN 0.063 nan 8.270 nan 0.000 0.534 21 P HA 0.385 nan 4.420 nan 0.000 0.245 21 P C 0.166 177.109 177.300 -0.595 0.000 1.203 21 P CA 1.183 64.057 63.100 -0.378 0.000 0.792 21 P CB 0.667 32.213 31.700 -0.256 0.000 0.997 22 G N 0.621 108.476 108.800 -1.576 0.000 2.479 22 G HA2 -0.007 3.953 3.960 0.000 0.000 0.686 22 G HA3 -0.007 3.953 3.960 0.000 0.000 0.686 22 G C -3.235 170.996 174.900 -1.115 0.000 1.295 22 G CA -0.846 43.370 45.100 -1.474 0.000 0.922 22 G HN 0.020 nan 8.290 nan 0.000 0.582 23 P HA 0.485 nan 4.420 nan 0.000 0.274 23 P C 0.207 177.400 177.300 -0.178 0.000 1.246 23 P CA 0.533 63.411 63.100 -0.369 0.000 0.795 23 P CB 1.236 32.699 31.700 -0.395 0.000 1.006 24 T N -3.215 111.290 114.554 -0.083 0.000 2.865 24 T HA 0.360 4.710 4.350 0.000 0.000 0.294 24 T C 0.991 175.698 174.700 0.012 0.000 1.119 24 T CA -0.897 61.201 62.100 -0.003 0.000 1.007 24 T CB 1.503 70.359 68.868 -0.020 0.000 1.225 24 T HN 0.181 nan 8.240 nan 0.000 0.515 25 K N 0.016 120.434 120.400 0.031 0.000 2.152 25 K HA -0.108 4.212 4.320 0.000 0.000 0.206 25 K C 1.052 177.630 176.600 -0.038 0.000 1.048 25 K CA 1.723 58.012 56.287 0.003 0.000 0.933 25 K CB -0.113 32.375 32.500 -0.021 0.000 0.721 25 K HN 0.527 nan 8.250 nan 0.000 0.447 26 D N 0.136 120.518 120.400 -0.029 0.000 2.271 26 D HA -0.060 4.580 4.640 0.000 0.000 0.206 26 D C 0.093 176.381 176.300 -0.020 0.000 0.967 26 D CA 0.925 54.906 54.000 -0.032 0.000 0.867 26 D CB 0.183 40.968 40.800 -0.026 0.000 0.960 26 D HN 0.042 nan 8.370 nan 0.000 0.509 27 D N 0.646 121.037 120.400 -0.016 0.000 2.513 27 D HA 0.175 4.815 4.640 0.000 0.000 0.295 27 D C -2.578 173.715 176.300 -0.011 0.000 1.202 27 D CA -2.121 51.875 54.000 -0.006 0.000 0.849 27 D CB 1.193 41.999 40.800 0.010 0.000 1.116 27 D HN -0.087 nan 8.370 nan 0.000 0.502 28 P HA 0.200 nan 4.420 nan 0.000 0.272 28 P C -0.657 176.636 177.300 -0.011 0.000 1.240 28 P CA -0.660 62.434 63.100 -0.009 0.000 0.791 28 P CB 1.282 32.994 31.700 0.020 0.000 0.978 29 L N 0.772 121.981 121.223 -0.024 0.000 2.408 29 L HA 0.473 4.813 4.340 0.000 0.000 0.268 29 L C -0.645 176.245 176.870 0.034 0.000 0.986 29 L CA -0.053 54.784 54.840 -0.006 0.000 0.820 29 L CB 2.093 44.112 42.059 -0.067 0.000 1.303 29 L HN 0.222 nan 8.230 nan 0.000 0.411 30 T N 4.084 118.680 114.554 0.070 0.000 2.756 30 T HA 0.562 4.912 4.350 0.000 0.000 0.290 30 T C -0.609 174.176 174.700 0.142 0.000 0.985 30 T CA -0.320 61.833 62.100 0.087 0.000 0.955 30 T CB 1.046 69.956 68.868 0.070 0.000 0.930 30 T HN 0.330 nan 8.240 nan 0.000 0.451 31 V N 4.364 124.363 119.914 0.141 0.000 2.398 31 V HA 0.419 4.539 4.120 0.000 0.000 0.286 31 V C 0.485 176.663 176.094 0.141 0.000 1.026 31 V CA -0.771 61.645 62.300 0.193 0.000 0.868 31 V CB 1.593 33.508 31.823 0.153 0.000 0.982 31 V HN 0.915 nan 8.190 nan 0.000 0.443 32 T N 6.650 121.291 114.554 0.144 0.000 2.799 32 T HA 0.697 5.047 4.350 0.000 0.000 0.286 32 T C -0.302 174.427 174.700 0.048 0.000 0.973 32 T CA -0.301 61.846 62.100 0.079 0.000 1.035 32 T CB 0.993 69.894 68.868 0.056 0.000 0.932 32 T HN 0.344 nan 8.240 nan 0.000 0.469 33 L N 1.771 122.993 121.223 -0.002 0.000 2.333 33 L HA 0.897 5.237 4.340 0.000 0.000 0.269 33 L C 0.461 177.247 176.870 -0.141 0.000 1.010 33 L CA -0.872 53.905 54.840 -0.105 0.000 0.818 33 L CB 2.223 44.217 42.059 -0.108 0.000 1.306 33 L HN 0.847 nan 8.230 nan 0.000 0.430 34 G N 0.750 109.362 108.800 -0.313 0.000 2.742 34 G HA2 0.640 4.600 3.960 0.000 0.000 0.296 34 G HA3 0.640 4.600 3.960 0.000 0.000 0.296 34 G C -1.949 172.645 174.900 -0.510 0.000 1.436 34 G CA -0.354 44.600 45.100 -0.245 0.000 0.928 34 G HN 0.213 nan 8.290 nan 0.000 0.520 35 F N 0.470 120.300 119.950 -0.200 0.000 2.495 35 F HA 0.594 5.121 4.527 0.000 0.000 0.327 35 F C 0.446 176.113 175.800 -0.222 0.000 1.103 35 F CA -0.615 57.229 58.000 -0.260 0.000 0.949 35 F CB 3.097 41.853 39.000 -0.406 0.000 1.142 35 F HN 0.250 nan 8.300 nan 0.000 0.457 36 T N 4.706 119.178 114.554 -0.137 0.000 2.893 36 T HA 0.319 4.669 4.350 0.000 0.000 0.324 36 T C -0.761 173.804 174.700 -0.225 0.000 1.082 36 T CA -0.397 61.525 62.100 -0.296 0.000 0.983 36 T CB 0.502 68.924 68.868 -0.743 0.000 1.005 36 T HN 0.293 nan 8.240 nan 0.000 0.475 37 L N 4.041 125.244 121.223 -0.033 0.000 2.313 37 L HA 0.308 4.648 4.340 0.000 0.000 0.282 37 L C 1.158 178.126 176.870 0.164 0.000 1.092 37 L CA 0.541 55.445 54.840 0.106 0.000 0.831 37 L CB 0.664 42.796 42.059 0.122 0.000 1.159 37 L HN 0.615 nan 8.230 nan 0.000 0.442 38 Q N 1.940 121.805 119.800 0.107 0.000 2.324 38 Q HA 0.195 4.535 4.340 0.000 0.000 0.207 38 Q C -0.382 175.491 176.000 -0.213 0.000 0.928 38 Q CA 0.395 56.206 55.803 0.012 0.000 0.890 38 Q CB 0.745 29.493 28.738 0.018 0.000 1.001 38 Q HN 0.667 nan 8.270 nan 0.000 0.517 39 D N -0.935 119.409 120.400 -0.092 0.000 2.717 39 D HA 0.343 4.983 4.640 0.000 0.000 0.223 39 D C -1.683 174.680 176.300 0.104 0.000 1.240 39 D CA -0.491 53.403 54.000 -0.177 0.000 0.801 39 D CB 1.748 42.481 40.800 -0.112 0.000 1.556 39 D HN -0.071 nan 8.370 nan 0.000 0.462 40 I N 3.298 123.989 120.570 0.201 0.000 2.330 40 I HA 0.189 4.359 4.170 0.000 0.000 0.286 40 I C 1.208 177.464 176.117 0.231 0.000 1.025 40 I CA -0.571 60.822 61.300 0.155 0.000 1.197 40 I CB 1.770 39.785 38.000 0.025 0.000 1.358 40 I HN 0.247 nan 8.210 nan 0.000 0.467 41 V N 5.004 125.007 119.914 0.149 0.000 2.649 41 V HA 0.062 4.182 4.120 0.000 0.000 0.248 41 V C 0.728 176.957 176.094 0.226 0.000 1.054 41 V CA 1.133 63.531 62.300 0.163 0.000 1.073 41 V CB -0.347 31.526 31.823 0.084 0.000 0.699 41 V HN 0.670 nan 8.190 nan 0.000 0.463 42 K N -0.511 119.987 120.400 0.163 0.000 2.557 42 K HA 0.648 4.968 4.320 0.000 0.000 0.261 42 K C -1.848 174.762 176.600 0.015 0.000 0.932 42 K CA -0.209 56.170 56.287 0.153 0.000 0.829 42 K CB 2.230 34.788 32.500 0.098 0.000 1.358 42 K HN 0.089 nan 8.250 nan 0.000 0.430 43 A N 2.949 125.796 122.820 0.045 0.000 2.375 43 A HA 0.308 4.628 4.320 0.000 0.000 0.291 43 A C -1.553 176.057 177.584 0.043 0.000 1.160 43 A CA -0.594 51.433 52.037 -0.016 0.000 0.747 43 A CB 1.078 20.039 19.000 -0.065 0.000 1.170 43 A HN 0.621 nan 8.150 nan 0.000 0.458 44 D N 2.723 123.125 120.400 0.003 0.000 2.412 44 D HA 0.243 4.883 4.640 0.000 0.000 0.224 44 D C 1.228 177.526 176.300 -0.004 0.000 1.093 44 D CA 0.379 54.385 54.000 0.011 0.000 0.850 44 D CB 1.281 42.081 40.800 -0.000 0.000 1.046 44 D HN 0.443 nan 8.370 nan 0.000 0.507 45 S N 1.455 117.161 115.700 0.011 0.000 2.603 45 S HA -0.097 4.373 4.470 0.000 0.000 0.220 45 S C 1.603 176.202 174.600 -0.003 0.000 0.967 45 S CA 0.605 58.806 58.200 0.001 0.000 0.920 45 S CB -0.079 63.128 63.200 0.010 0.000 0.773 45 S HN 0.335 nan 8.310 nan 0.000 0.529 46 S N 1.494 117.194 115.700 0.000 0.000 2.458 46 S HA -0.015 4.455 4.470 0.000 0.000 0.223 46 S C 1.714 176.310 174.600 -0.008 0.000 1.019 46 S CA 0.798 58.998 58.200 -0.001 0.000 0.937 46 S CB -0.713 62.489 63.200 0.004 0.000 0.788 46 S HN 0.731 nan 8.310 nan 0.000 0.511 47 T N -2.278 112.268 114.554 -0.014 0.000 3.004 47 T HA 0.285 4.635 4.350 0.000 0.000 0.266 47 T C 0.019 174.698 174.700 -0.036 0.000 0.986 47 T CA -0.185 61.903 62.100 -0.021 0.000 0.902 47 T CB -0.441 68.416 68.868 -0.018 0.000 1.118 47 T HN 0.201 nan 8.240 nan 0.000 0.522 48 N N 2.113 120.786 118.700 -0.044 0.000 2.681 48 N HA -0.124 4.616 4.740 0.000 0.000 0.259 48 N C -1.032 174.406 175.510 -0.120 0.000 1.066 48 N CA 0.783 53.789 53.050 -0.072 0.000 0.717 48 N CB -1.308 37.143 38.487 -0.061 0.000 0.885 48 N HN 0.762 nan 8.380 nan 0.000 0.547 49 E N -0.612 119.513 120.200 -0.125 0.000 2.234 49 E HA 0.623 4.973 4.350 0.000 0.000 0.266 49 E C -0.623 175.855 176.600 -0.203 0.000 0.877 49 E CA -0.846 55.447 56.400 -0.178 0.000 0.758 49 E CB 2.245 31.890 29.700 -0.091 0.000 1.170 49 E HN -0.004 nan 8.360 nan 0.000 0.415 50 V N 2.362 122.055 119.914 -0.367 0.000 2.715 50 V HA 0.332 4.452 4.120 0.000 0.000 0.310 50 V C -0.906 175.154 176.094 -0.057 0.000 1.054 50 V CA -0.893 61.251 62.300 -0.259 0.000 0.928 50 V CB 2.089 33.696 31.823 -0.361 0.000 1.007 50 V HN 0.635 nan 8.190 nan 0.000 0.437 51 D N 3.900 124.314 120.400 0.023 0.000 2.381 51 D HA 0.580 5.220 4.640 0.000 0.000 0.235 51 D C -0.557 175.819 176.300 0.127 0.000 1.068 51 D CA -0.053 54.011 54.000 0.106 0.000 0.832 51 D CB 1.607 42.447 40.800 0.067 0.000 1.101 51 D HN 0.282 nan 8.370 nan 0.000 0.515 52 L N 1.223 122.571 121.223 0.208 0.000 2.331 52 L HA 0.649 4.989 4.340 0.000 0.000 0.275 52 L C -0.289 176.683 176.870 0.169 0.000 1.022 52 L CA -1.207 53.761 54.840 0.213 0.000 0.812 52 L CB 1.826 44.064 42.059 0.299 0.000 1.257 52 L HN -0.028 nan 8.230 nan 0.000 0.435 53 V N 2.432 122.425 119.914 0.131 0.000 2.487 53 V HA 0.550 4.670 4.120 0.000 0.000 0.298 53 V C -1.042 175.108 176.094 0.095 0.000 1.028 53 V CA -0.562 61.740 62.300 0.004 0.000 0.860 53 V CB 1.380 33.188 31.823 -0.024 0.000 0.991 53 V HN 0.704 nan 8.190 nan 0.000 0.427 54 Y N 3.273 123.596 120.300 0.038 0.000 2.656 54 Y HA 0.792 5.342 4.550 0.000 0.000 0.334 54 Y C -1.276 174.654 175.900 0.050 0.000 1.179 54 Y CA -2.069 56.024 58.100 -0.013 0.000 1.050 54 Y CB 1.114 39.584 38.460 0.018 0.000 1.308 54 Y HN 0.615 nan 8.280 nan 0.000 0.456 55 Y N -0.477 119.918 120.300 0.157 0.000 2.457 55 Y HA 0.731 5.281 4.550 0.000 0.000 0.333 55 Y C -0.362 175.586 175.900 0.080 0.000 1.119 55 Y CA -1.321 56.803 58.100 0.041 0.000 1.143 55 Y CB 1.849 40.273 38.460 -0.060 0.000 1.230 55 Y HN 0.771 nan 8.280 nan 0.000 0.469 56 E N 2.521 122.751 120.200 0.050 0.000 2.220 56 E HA 0.170 4.520 4.350 0.000 0.000 0.256 56 E C -1.465 174.966 176.600 -0.281 0.000 0.881 56 E CA -0.788 55.411 56.400 -0.336 0.000 0.766 56 E CB 1.321 30.792 29.700 -0.381 0.000 1.187 56 E HN 0.841 nan 8.360 nan 0.000 0.419 57 Q N 3.474 123.114 119.800 -0.267 0.000 2.296 57 Q HA 0.122 4.462 4.340 0.000 0.000 0.262 57 Q C -0.920 175.010 176.000 -0.117 0.000 0.981 57 Q CA 0.127 55.846 55.803 -0.141 0.000 0.905 57 Q CB 0.906 29.593 28.738 -0.086 0.000 1.186 57 Q HN 0.536 nan 8.270 nan 0.000 0.399 58 Q N 3.020 122.830 119.800 0.017 0.000 2.340 58 Q HA 0.530 4.870 4.340 0.000 0.000 0.268 58 Q C -1.223 174.945 176.000 0.278 0.000 1.031 58 Q CA -0.843 55.079 55.803 0.198 0.000 0.804 58 Q CB 2.158 31.120 28.738 0.373 0.000 1.286 58 Q HN 0.500 nan 8.270 nan 0.000 0.448 59 R N 1.509 122.188 120.500 0.299 0.000 2.564 59 R HA 0.690 5.030 4.340 0.000 0.000 0.284 59 R C -2.081 174.417 176.300 0.330 0.000 1.031 59 R CA -0.511 55.673 56.100 0.140 0.000 0.904 59 R CB 0.956 31.252 30.300 -0.007 0.000 1.199 59 R HN 0.702 nan 8.270 nan 0.000 0.443 60 W N 1.134 122.459 121.300 0.042 0.000 2.988 60 W HA 0.687 5.347 4.660 0.000 0.000 0.355 60 W C -1.696 174.819 176.519 -0.008 0.000 1.233 60 W CA -1.191 56.177 57.345 0.038 0.000 1.176 60 W CB 1.312 30.838 29.460 0.111 0.000 1.477 60 W HN 0.724 nan 8.180 nan 0.000 0.582 61 K N 1.735 122.215 120.400 0.134 0.000 2.535 61 K HA 0.643 4.963 4.320 0.000 0.000 0.250 61 K C -1.921 174.676 176.600 -0.005 0.000 0.948 61 K CA -0.556 55.713 56.287 -0.031 0.000 0.796 61 K CB 1.602 34.071 32.500 -0.053 0.000 1.216 61 K HN 0.723 nan 8.250 nan 0.000 0.432 62 L N 3.695 124.879 121.223 -0.066 0.000 2.362 62 L HA 0.382 4.722 4.340 0.000 0.000 0.271 62 L C 0.776 177.601 176.870 -0.074 0.000 1.002 62 L CA -1.075 53.690 54.840 -0.125 0.000 0.818 62 L CB 1.787 43.710 42.059 -0.227 0.000 1.298 62 L HN 0.703 nan 8.230 nan 0.000 0.420 63 N N 0.455 119.120 118.700 -0.057 0.000 2.244 63 N HA -0.133 4.607 4.740 0.000 0.000 0.183 63 N C 1.673 177.195 175.510 0.020 0.000 1.016 63 N CA 1.480 54.522 53.050 -0.014 0.000 0.866 63 N CB -0.016 38.471 38.487 -0.000 0.000 0.980 63 N HN 0.699 nan 8.380 nan 0.000 0.430 64 S N 0.036 115.746 115.700 0.017 0.000 2.537 64 S HA 0.017 4.487 4.470 0.000 0.000 0.240 64 S C 1.578 176.242 174.600 0.107 0.000 0.981 64 S CA 0.537 58.777 58.200 0.067 0.000 0.948 64 S CB -0.241 63.009 63.200 0.082 0.000 0.759 64 S HN 0.262 nan 8.310 nan 0.000 0.531 65 L N -0.185 121.099 121.223 0.100 0.000 2.808 65 L HA 0.413 4.753 4.340 0.000 0.000 0.246 65 L C 0.531 177.561 176.870 0.266 0.000 1.153 65 L CA -0.196 54.756 54.840 0.186 0.000 0.956 65 L CB -0.082 42.066 42.059 0.147 0.000 1.270 65 L HN 0.254 nan 8.230 nan 0.000 0.528 66 M N 0.503 120.198 119.600 0.159 0.000 2.240 66 M HA 0.191 4.671 4.480 0.000 0.000 0.333 66 M C -0.760 175.729 176.300 0.315 0.000 1.110 66 M CA 0.435 55.801 55.300 0.111 0.000 1.173 66 M CB 0.721 33.337 32.600 0.027 0.000 1.458 66 M HN 0.163 nan 8.290 nan 0.000 0.458 67 W N 1.448 122.783 121.300 0.060 0.000 3.275 67 W HA 0.425 5.085 4.660 0.000 0.000 0.306 67 W C -2.037 174.572 176.519 0.149 0.000 1.259 67 W CA -0.980 56.418 57.345 0.089 0.000 1.194 67 W CB 0.434 29.881 29.460 -0.020 0.000 1.375 67 W HN 0.393 nan 8.180 nan 0.000 0.564 68 D N 3.203 123.800 120.400 0.328 0.000 2.295 68 D HA 0.306 4.946 4.640 0.000 0.000 0.248 68 D C -1.504 175.014 176.300 0.363 0.000 1.154 68 D CA -2.215 51.899 54.000 0.191 0.000 0.857 68 D CB 2.164 43.056 40.800 0.154 0.000 1.117 68 D HN 0.105 nan 8.370 nan 0.000 0.468 69 P HA -0.096 nan 4.420 nan 0.000 0.216 69 P C 0.907 178.340 177.300 0.221 0.000 1.150 69 P CA 0.864 64.124 63.100 0.267 0.000 0.837 69 P CB 0.342 32.039 31.700 -0.006 0.000 0.786 70 N N -0.153 118.611 118.700 0.107 0.000 2.133 70 N HA -0.199 4.541 4.740 0.000 0.000 0.193 70 N C 1.276 176.813 175.510 0.045 0.000 1.012 70 N CA 1.286 54.373 53.050 0.062 0.000 0.871 70 N CB -0.605 37.900 38.487 0.030 0.000 1.011 70 N HN 0.334 nan 8.380 nan 0.000 0.435 71 E N -1.559 118.676 120.200 0.057 0.000 2.502 71 E HA -0.031 4.319 4.350 0.000 0.000 0.194 71 E C -0.418 175.914 176.600 -0.448 0.000 1.062 71 E CA 0.305 56.606 56.400 -0.165 0.000 0.867 71 E CB 0.217 29.807 29.700 -0.184 0.000 0.888 71 E HN 0.509 nan 8.360 nan 0.000 0.510 72 Y N -0.735 119.605 120.300 0.065 0.000 2.712 72 Y HA 0.252 4.802 4.550 0.000 0.000 0.287 72 Y C 0.792 176.713 175.900 0.035 0.000 0.944 72 Y CA -0.392 57.721 58.100 0.022 0.000 1.122 72 Y CB 1.122 39.584 38.460 0.003 0.000 1.182 72 Y HN 0.031 nan 8.280 nan 0.000 0.632 73 G N 1.461 110.335 108.800 0.124 0.000 2.258 73 G HA2 -0.445 3.515 3.960 0.000 0.000 0.274 73 G HA3 -0.445 3.515 3.960 0.000 0.000 0.274 73 G C 0.480 175.451 174.900 0.117 0.000 1.021 73 G CA 0.947 46.112 45.100 0.109 0.000 0.798 73 G HN 0.755 nan 8.290 nan 0.000 0.507 74 N N -1.981 116.799 118.700 0.133 0.000 2.754 74 N HA -0.175 4.565 4.740 0.000 0.000 0.248 74 N C 0.235 175.826 175.510 0.135 0.000 1.093 74 N CA 1.140 54.253 53.050 0.105 0.000 0.699 74 N CB -1.061 37.459 38.487 0.054 0.000 1.016 74 N HN 0.756 nan 8.380 nan 0.000 0.552 75 I N 0.236 120.947 120.570 0.235 0.000 2.371 75 I HA 0.118 4.288 4.170 0.000 0.000 0.290 75 I C 1.728 178.111 176.117 0.443 0.000 1.028 75 I CA 0.286 61.757 61.300 0.286 0.000 1.345 75 I CB 1.120 39.263 38.000 0.238 0.000 1.407 75 I HN 0.349 nan 8.210 nan 0.000 0.501 76 T N -0.106 114.638 114.554 0.316 0.000 2.971 76 T HA 0.206 4.556 4.350 0.000 0.000 0.252 76 T C -0.067 174.837 174.700 0.340 0.000 1.022 76 T CA -0.128 62.097 62.100 0.208 0.000 0.980 76 T CB 0.053 68.952 68.868 0.052 0.000 1.044 76 T HN 0.681 nan 8.240 nan 0.000 0.501 77 D N 0.711 121.367 120.400 0.427 0.000 2.671 77 D HA 0.520 5.160 4.640 0.000 0.000 0.273 77 D C -0.979 175.514 176.300 0.322 0.000 1.264 77 D CA -1.150 53.054 54.000 0.341 0.000 0.788 77 D CB 0.661 41.513 40.800 0.085 0.000 1.324 77 D HN 0.310 nan 8.370 nan 0.000 0.424 78 F N -2.641 117.391 119.950 0.136 0.000 2.686 78 F HA 0.817 5.344 4.527 0.000 0.000 0.311 78 F C -0.963 174.857 175.800 0.033 0.000 1.128 78 F CA -1.240 56.779 58.000 0.032 0.000 0.946 78 F CB 1.121 40.079 39.000 -0.070 0.000 1.336 78 F HN 0.187 nan 8.300 nan 0.000 0.457 79 R N 0.624 121.279 120.500 0.259 0.000 2.428 79 R HA 0.774 5.114 4.340 0.000 0.000 0.294 79 R C -0.686 175.812 176.300 0.329 0.000 1.000 79 R CA -0.464 55.739 56.100 0.172 0.000 0.960 79 R CB 1.607 31.975 30.300 0.113 0.000 1.076 79 R HN 0.915 nan 8.270 nan 0.000 0.475 80 T N -0.138 114.559 114.554 0.239 0.000 2.853 80 T HA 0.294 4.644 4.350 0.000 0.000 0.311 80 T C -0.964 173.812 174.700 0.125 0.000 1.307 80 T CA -0.561 61.700 62.100 0.269 0.000 1.019 80 T CB 1.221 70.395 68.868 0.509 0.000 1.264 80 T HN 0.482 nan 8.240 nan 0.000 0.497 81 S N 1.557 117.307 115.700 0.083 0.000 2.560 81 S HA 0.405 4.875 4.470 0.000 0.000 0.284 81 S C 1.657 176.222 174.600 -0.058 0.000 1.327 81 S CA 0.221 58.427 58.200 0.009 0.000 1.055 81 S CB 0.360 63.557 63.200 -0.005 0.000 0.868 81 S HN 0.891 nan 8.310 nan 0.000 0.506 82 A N 4.753 127.488 122.820 -0.141 0.000 2.070 82 A HA 0.094 4.414 4.320 0.000 0.000 0.220 82 A C 2.315 179.784 177.584 -0.192 0.000 1.159 82 A CA 1.716 53.575 52.037 -0.295 0.000 0.656 82 A CB -1.173 17.463 19.000 -0.607 0.000 0.800 82 A HN 1.207 nan 8.150 nan 0.000 0.453 83 A N 0.146 122.890 122.820 -0.128 0.000 1.972 83 A HA -0.143 4.177 4.320 0.000 0.000 0.219 83 A C 1.555 179.064 177.584 -0.126 0.000 1.169 83 A CA 1.671 53.645 52.037 -0.104 0.000 0.635 83 A CB -0.394 18.562 19.000 -0.073 0.000 0.810 83 A HN 0.456 nan 8.150 nan 0.000 0.446 84 D N -0.287 120.010 120.400 -0.172 0.000 2.347 84 D HA 0.092 4.732 4.640 0.000 0.000 0.215 84 D C 0.937 177.009 176.300 -0.380 0.000 0.976 84 D CA 0.848 54.639 54.000 -0.349 0.000 0.884 84 D CB -0.123 40.387 40.800 -0.484 0.000 0.915 84 D HN 0.736 nan 8.370 nan 0.000 0.526 85 I N -4.539 115.950 120.570 -0.135 0.000 3.170 85 I HA 0.519 4.689 4.170 0.000 0.000 0.312 85 I C -0.636 175.580 176.117 0.166 0.000 1.085 85 I CA -1.526 59.813 61.300 0.065 0.000 0.999 85 I CB 1.587 39.706 38.000 0.199 0.000 1.233 85 I HN -0.249 nan 8.210 nan 0.000 0.467 86 W N 3.190 124.577 121.300 0.145 0.000 2.238 86 W HA 0.551 5.211 4.660 -0.000 0.000 0.321 86 W C -0.391 176.191 176.519 0.106 0.000 1.293 86 W CA 0.436 57.870 57.345 0.148 0.000 1.204 86 W CB 1.018 30.669 29.460 0.318 0.000 1.167 86 W HN 0.752 nan 8.180 nan 0.000 0.553 87 T N 5.027 119.059 114.554 -0.871 0.000 2.893 87 T HA 0.541 4.891 4.350 0.000 0.000 0.293 87 T C -2.556 171.097 174.700 -1.746 0.000 1.027 87 T CA -2.130 59.329 62.100 -1.068 0.000 0.988 87 T CB 1.718 70.310 68.868 -0.460 0.000 1.043 87 T HN 0.331 nan 8.240 nan 0.000 0.461 88 P HA 0.203 nan 4.420 nan 0.000 0.270 88 P C -0.410 176.653 177.300 -0.394 0.000 1.223 88 P CA -0.098 62.437 63.100 -0.942 0.000 0.785 88 P CB 0.534 31.928 31.700 -0.510 0.000 0.923 89 D N 1.547 121.884 120.400 -0.105 0.000 3.179 89 D HA 0.091 4.731 4.640 0.000 0.000 0.267 89 D C 0.054 176.442 176.300 0.148 0.000 1.348 89 D CA -0.390 53.637 54.000 0.044 0.000 0.897 89 D CB -0.427 40.467 40.800 0.157 0.000 1.062 89 D HN 0.050 nan 8.370 nan 0.000 0.494 90 I N 1.500 122.135 120.570 0.108 0.000 2.517 90 I HA 0.126 4.296 4.170 0.000 0.000 0.285 90 I C 0.515 176.760 176.117 0.213 0.000 1.106 90 I CA 0.172 61.577 61.300 0.176 0.000 1.402 90 I CB 0.255 38.341 38.000 0.143 0.000 1.399 90 I HN 0.013 nan 8.210 nan 0.000 0.535 91 T N 4.931 119.631 114.554 0.242 0.000 2.876 91 T HA 0.631 4.981 4.350 0.000 0.000 0.289 91 T C 0.084 174.798 174.700 0.023 0.000 1.014 91 T CA -0.664 61.547 62.100 0.185 0.000 0.986 91 T CB 2.016 71.013 68.868 0.214 0.000 1.021 91 T HN 0.672 nan 8.240 nan 0.000 0.458 92 A N 1.481 124.223 122.820 -0.129 0.000 2.488 92 A HA 0.384 4.704 4.320 0.000 0.000 0.249 92 A C 0.200 177.738 177.584 -0.076 0.000 1.083 92 A CA -0.071 51.644 52.037 -0.537 0.000 0.768 92 A CB -0.167 18.543 19.000 -0.483 0.000 1.017 92 A HN 0.888 nan 8.150 nan 0.000 0.496 93 Y N 1.336 121.537 120.300 -0.165 0.000 2.523 93 Y HA 0.045 4.595 4.550 0.000 0.000 0.279 93 Y C 1.623 177.541 175.900 0.030 0.000 1.139 93 Y CA 0.652 58.777 58.100 0.043 0.000 1.296 93 Y CB -0.046 38.443 38.460 0.049 0.000 1.045 93 Y HN 0.700 nan 8.280 nan 0.000 0.538 94 S N -1.522 114.248 115.700 0.116 0.000 2.835 94 S HA 0.203 4.673 4.470 0.000 0.000 0.248 94 S C 0.243 174.919 174.600 0.126 0.000 1.070 94 S CA -0.560 57.714 58.200 0.123 0.000 1.090 94 S CB -0.496 62.793 63.200 0.149 0.000 0.978 94 S HN 0.155 nan 8.310 nan 0.000 0.510 95 S N 1.505 117.249 115.700 0.073 0.000 2.576 95 S HA 0.301 4.771 4.470 0.000 0.000 0.272 95 S C 1.054 175.695 174.600 0.068 0.000 1.352 95 S CA 0.394 58.645 58.200 0.085 0.000 1.021 95 S CB 0.699 63.918 63.200 0.032 0.000 0.887 95 S HN 0.616 nan 8.310 nan 0.000 0.542 96 T N -1.296 113.296 114.554 0.064 0.000 3.003 96 T HA 0.395 4.745 4.350 0.000 0.000 0.261 96 T C 0.411 175.121 174.700 0.018 0.000 1.003 96 T CA -0.464 61.654 62.100 0.030 0.000 0.917 96 T CB -0.077 68.800 68.868 0.016 0.000 1.084 96 T HN 0.664 nan 8.240 nan 0.000 0.522 97 R N 0.835 121.350 120.500 0.024 0.000 2.799 97 R HA 0.601 4.941 4.340 0.000 0.000 0.270 97 R C -3.122 173.182 176.300 0.007 0.000 1.010 97 R CA -2.070 54.038 56.100 0.012 0.000 0.916 97 R CB 1.092 31.403 30.300 0.018 0.000 1.228 97 R HN 0.038 nan 8.270 nan 0.000 0.469 98 P HA 0.049 nan 4.420 nan 0.000 0.271 98 P C -0.684 176.618 177.300 0.003 0.000 1.216 98 P CA -0.372 62.720 63.100 -0.013 0.000 0.776 98 P CB 0.586 32.274 31.700 -0.020 0.000 0.881 99 V N 4.024 123.943 119.914 0.009 0.000 2.585 99 V HA -0.036 4.084 4.120 0.000 0.000 0.296 99 V C 0.601 176.696 176.094 0.002 0.000 1.035 99 V CA 0.476 62.790 62.300 0.023 0.000 1.084 99 V CB 0.082 31.934 31.823 0.049 0.000 0.953 99 V HN 0.504 nan 8.190 nan 0.000 0.483 100 Q N 3.674 123.467 119.800 -0.011 0.000 2.303 100 Q HA 0.410 4.750 4.340 0.000 0.000 0.257 100 Q C -0.792 175.182 176.000 -0.044 0.000 0.941 100 Q CA -0.492 55.297 55.803 -0.023 0.000 0.931 100 Q CB 1.870 30.594 28.738 -0.022 0.000 1.215 100 Q HN 0.626 nan 8.270 nan 0.000 0.437 101 V N 5.250 125.145 119.914 -0.032 0.000 2.432 101 V HA 0.075 4.195 4.120 0.000 0.000 0.271 101 V C 0.843 176.911 176.094 -0.044 0.000 1.046 101 V CA 0.062 62.338 62.300 -0.039 0.000 0.945 101 V CB 0.778 32.596 31.823 -0.008 0.000 0.992 101 V HN 0.811 nan 8.190 nan 0.000 0.471 102 L N 3.713 124.897 121.223 -0.064 0.000 2.640 102 L HA 0.235 4.575 4.340 0.000 0.000 0.230 102 L C 0.880 177.718 176.870 -0.055 0.000 1.123 102 L CA 0.283 55.087 54.840 -0.059 0.000 0.900 102 L CB 0.323 42.339 42.059 -0.072 0.000 1.146 102 L HN 0.798 nan 8.230 nan 0.000 0.484 103 S N -1.348 114.320 115.700 -0.053 0.000 2.599 103 S HA 0.681 5.151 4.470 0.000 0.000 0.287 103 S C -2.820 171.775 174.600 -0.007 0.000 1.105 103 S CA -1.420 56.750 58.200 -0.050 0.000 0.899 103 S CB 1.835 64.979 63.200 -0.093 0.000 1.100 103 S HN -0.229 nan 8.310 nan 0.000 0.482 104 P HA 0.197 nan 4.420 nan 0.000 0.266 104 P C -0.772 176.606 177.300 0.130 0.000 1.195 104 P CA -0.109 63.021 63.100 0.049 0.000 0.768 104 P CB 0.232 31.953 31.700 0.035 0.000 0.838 105 Q N 2.832 122.724 119.800 0.153 0.000 3.006 105 Q HA 0.326 4.666 4.340 0.000 0.000 0.260 105 Q C -0.161 175.934 176.000 0.158 0.000 1.356 105 Q CA 0.249 56.209 55.803 0.262 0.000 1.070 105 Q CB -0.206 28.630 28.738 0.163 0.000 1.507 105 Q HN 0.489 nan 8.270 nan 0.000 0.568 106 I N 0.028 120.744 120.570 0.242 0.000 2.647 106 I HA 0.700 4.870 4.170 0.000 0.000 0.295 106 I C -0.373 175.861 176.117 0.195 0.000 1.078 106 I CA -1.101 60.275 61.300 0.127 0.000 1.048 106 I CB 2.149 40.209 38.000 0.099 0.000 1.239 106 I HN 0.214 nan 8.210 nan 0.000 0.421 107 A N 4.821 127.681 122.820 0.065 0.000 2.387 107 A HA 0.909 5.229 4.320 0.000 0.000 0.298 107 A C -1.123 176.450 177.584 -0.019 0.000 1.165 107 A CA -0.618 51.457 52.037 0.064 0.000 0.814 107 A CB 1.836 20.800 19.000 -0.060 0.000 1.357 107 A HN 0.395 nan 8.150 nan 0.000 0.443 108 V N 0.916 120.778 119.914 -0.087 0.000 2.409 108 V HA 0.446 4.566 4.120 0.000 0.000 0.291 108 V C -0.606 175.316 176.094 -0.286 0.000 1.020 108 V CA -0.448 61.753 62.300 -0.165 0.000 0.848 108 V CB 1.317 33.075 31.823 -0.108 0.000 0.990 108 V HN 0.613 nan 8.190 nan 0.000 0.430 109 V N 4.272 123.898 119.914 -0.479 0.000 2.435 109 V HA 0.529 4.649 4.120 0.000 0.000 0.290 109 V C 0.387 176.287 176.094 -0.322 0.000 1.030 109 V CA -0.228 61.780 62.300 -0.487 0.000 0.881 109 V CB 1.895 33.287 31.823 -0.719 0.000 0.983 109 V HN 0.931 nan 8.190 nan 0.000 0.445 110 T N 2.279 116.704 114.554 -0.215 0.000 2.945 110 T HA 0.300 4.650 4.350 0.000 0.000 0.286 110 T C 1.125 175.488 174.700 -0.561 0.000 1.025 110 T CA -0.085 61.876 62.100 -0.233 0.000 1.039 110 T CB 1.180 69.887 68.868 -0.270 0.000 1.068 110 T HN 0.980 nan 8.240 nan 0.000 0.497 111 H N 0.532 119.011 119.070 -0.985 0.000 2.489 111 H HA -0.074 4.482 4.556 0.000 0.000 0.293 111 H C 1.407 176.197 175.328 -0.898 0.000 1.066 111 H CA 1.785 56.741 56.048 -1.820 0.000 1.305 111 H CB -0.135 28.729 29.762 -1.498 0.000 1.386 111 H HN 0.553 nan 8.280 nan 0.000 0.551 112 D N -0.331 119.451 120.400 -1.029 0.000 2.363 112 D HA 0.047 4.687 4.640 0.000 0.000 0.220 112 D C 1.729 177.826 176.300 -0.337 0.000 0.994 112 D CA 0.710 54.347 54.000 -0.604 0.000 0.890 112 D CB -0.371 40.097 40.800 -0.554 0.000 0.906 112 D HN 0.673 nan 8.370 nan 0.000 0.530 113 G N 0.159 108.777 108.800 -0.303 0.000 2.176 113 G HA2 -0.260 3.700 3.960 0.000 0.000 0.232 113 G HA3 -0.260 3.700 3.960 0.000 0.000 0.232 113 G C 0.337 175.120 174.900 -0.195 0.000 0.986 113 G CA 0.249 45.257 45.100 -0.154 0.000 0.643 113 G HN 0.727 nan 8.290 nan 0.000 0.522 114 S N -0.578 114.967 115.700 -0.259 0.000 2.585 114 S HA 0.688 5.158 4.470 0.000 0.000 0.273 114 S C 0.036 174.406 174.600 -0.383 0.000 1.339 114 S CA -0.061 57.962 58.200 -0.294 0.000 1.028 114 S CB 2.618 65.666 63.200 -0.253 0.000 0.906 114 S HN 1.140 nan 8.310 nan 0.000 0.528 115 V N 2.864 122.421 119.914 -0.595 0.000 2.709 115 V HA 0.585 4.705 4.120 0.000 0.000 0.308 115 V C -0.530 175.126 176.094 -0.731 0.000 1.062 115 V CA -0.668 61.170 62.300 -0.769 0.000 0.901 115 V CB 1.660 32.682 31.823 -1.336 0.000 1.003 115 V HN 1.018 nan 8.190 nan 0.000 0.425 116 M N 5.676 125.018 119.600 -0.430 0.000 2.142 116 M HA 0.667 5.147 4.480 0.000 0.000 0.299 116 M C -2.168 174.124 176.300 -0.014 0.000 0.960 116 M CA -0.393 54.772 55.300 -0.224 0.000 0.920 116 M CB 1.469 33.985 32.600 -0.141 0.000 1.541 116 M HN 0.609 nan 8.290 nan 0.000 0.429 117 F N 6.906 126.792 119.950 -0.105 0.000 2.493 117 F HA 0.663 5.190 4.527 0.000 0.000 0.329 117 F C -1.534 174.284 175.800 0.029 0.000 1.126 117 F CA -1.346 56.662 58.000 0.015 0.000 0.937 117 F CB 1.212 40.317 39.000 0.176 0.000 1.146 117 F HN 0.507 nan 8.300 nan 0.000 0.442 118 I N 8.425 128.818 120.570 -0.294 0.000 2.668 118 I HA 0.250 4.420 4.170 0.000 0.000 0.276 118 I C -2.519 173.345 176.117 -0.422 0.000 1.139 118 I CA -1.626 59.491 61.300 -0.304 0.000 1.133 118 I CB 1.086 39.010 38.000 -0.126 0.000 1.327 118 I HN 0.321 nan 8.210 nan 0.000 0.520 119 P HA 0.281 nan 4.420 nan 0.000 0.281 119 P C -0.327 176.859 177.300 -0.189 0.000 1.252 119 P CA -0.174 62.663 63.100 -0.438 0.000 0.778 119 P CB 1.630 33.019 31.700 -0.518 0.000 0.895 120 A N 4.301 127.039 122.820 -0.137 0.000 2.366 120 A HA 0.395 4.715 4.320 0.000 0.000 0.272 120 A C 0.047 177.519 177.584 -0.186 0.000 1.135 120 A CA -0.197 51.784 52.037 -0.094 0.000 0.804 120 A CB 0.193 19.160 19.000 -0.056 0.000 1.064 120 A HN 0.582 nan 8.150 nan 0.000 0.499 121 Q N 1.036 120.617 119.800 -0.364 0.000 2.389 121 Q HA 0.457 4.797 4.340 0.000 0.000 0.277 121 Q C -0.815 174.928 176.000 -0.429 0.000 1.082 121 Q CA -0.848 54.728 55.803 -0.379 0.000 0.810 121 Q CB 2.770 31.273 28.738 -0.390 0.000 1.374 121 Q HN 0.751 nan 8.270 nan 0.000 0.422 122 R N 1.966 122.343 120.500 -0.205 0.000 2.255 122 R HA 0.463 4.803 4.340 0.000 0.000 0.326 122 R C -1.553 174.736 176.300 -0.019 0.000 0.986 122 R CA -0.579 55.454 56.100 -0.111 0.000 0.847 122 R CB 0.757 31.029 30.300 -0.047 0.000 1.111 122 R HN 0.535 nan 8.270 nan 0.000 0.452 123 L N 2.528 123.802 121.223 0.085 0.000 2.329 123 L HA 0.438 4.778 4.340 0.000 0.000 0.279 123 L C -0.982 176.022 176.870 0.225 0.000 1.014 123 L CA 0.005 54.961 54.840 0.194 0.000 0.814 123 L CB 2.286 44.557 42.059 0.353 0.000 1.257 123 L HN 0.473 nan 8.230 nan 0.000 0.424 124 S N 4.927 120.740 115.700 0.189 0.000 2.437 124 S HA 0.762 5.232 4.470 0.000 0.000 0.305 124 S C -0.872 173.878 174.600 0.250 0.000 1.109 124 S CA -0.373 57.936 58.200 0.183 0.000 1.099 124 S CB 0.524 63.773 63.200 0.080 0.000 1.004 124 S HN 0.508 nan 8.310 nan 0.000 0.475 125 F N 0.295 120.248 119.950 0.004 0.000 2.664 125 F HA 0.688 5.215 4.527 0.000 0.000 0.317 125 F C -0.913 174.883 175.800 -0.006 0.000 1.108 125 F CA -1.654 56.340 58.000 -0.010 0.000 0.957 125 F CB 1.004 39.985 39.000 -0.031 0.000 1.365 125 F HN 0.273 nan 8.300 nan 0.000 0.475 126 M N 3.110 122.653 119.600 -0.096 0.000 2.251 126 M HA 0.360 4.840 4.480 0.000 0.000 0.346 126 M C -0.822 175.281 176.300 -0.328 0.000 1.499 126 M CA -0.013 55.185 55.300 -0.171 0.000 1.128 126 M CB 0.450 33.049 32.600 -0.003 0.000 1.809 126 M HN 0.703 nan 8.290 nan 0.000 0.464 127 c N 3.735 122.116 118.600 -0.366 0.000 2.871 127 c HA 0.352 4.922 4.570 0.000 0.000 0.378 127 c C -1.321 172.683 174.090 -0.145 0.000 1.052 127 c CA -0.918 55.234 56.329 -0.296 0.000 1.250 127 c CB 1.570 43.734 42.510 -0.577 0.000 1.689 127 c HN 0.869 nan 8.230 nan 0.000 0.506 128 D N 6.580 126.942 120.400 -0.064 0.000 2.428 128 D HA 0.370 5.010 4.640 0.000 0.000 0.221 128 D C -1.366 174.910 176.300 -0.040 0.000 1.123 128 D CA -1.819 52.154 54.000 -0.045 0.000 0.869 128 D CB 1.369 42.150 40.800 -0.031 0.000 1.032 128 D HN 0.559 nan 8.370 nan 0.000 0.506 129 P HA 0.031 nan 4.420 nan 0.000 0.258 129 P C 0.038 177.276 177.300 -0.103 0.000 1.403 129 P CA -0.234 62.822 63.100 -0.074 0.000 0.826 129 P CB -0.227 31.463 31.700 -0.017 0.000 1.414 130 T N 0.777 115.286 114.554 -0.076 0.000 2.908 130 T HA 0.291 4.641 4.350 0.000 0.000 0.301 130 T C 1.492 176.133 174.700 -0.098 0.000 1.019 130 T CA 1.791 63.851 62.100 -0.067 0.000 1.152 130 T CB -0.133 68.708 68.868 -0.046 0.000 0.966 130 T HN 0.419 nan 8.240 nan 0.000 0.540 131 G N 2.513 111.262 108.800 -0.084 0.000 2.175 131 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 131 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 131 G C 1.111 175.935 174.900 -0.126 0.000 0.982 131 G CA 0.257 45.301 45.100 -0.094 0.000 0.641 131 G HN 0.703 nan 8.290 nan 0.000 0.527 132 V N 1.925 121.744 119.914 -0.159 0.000 2.626 132 V HA -0.004 4.116 4.120 0.000 0.000 0.252 132 V C 2.235 178.309 176.094 -0.033 0.000 1.067 132 V CA 2.890 65.082 62.300 -0.181 0.000 1.081 132 V CB -0.165 31.547 31.823 -0.185 0.000 0.686 132 V HN 0.663 nan 8.190 nan 0.000 0.468 133 D N -0.210 120.182 120.400 -0.013 0.000 2.328 133 D HA 0.060 4.700 4.640 0.000 0.000 0.226 133 D C 0.948 177.242 176.300 -0.009 0.000 1.066 133 D CA 0.730 54.735 54.000 0.008 0.000 0.861 133 D CB -0.177 40.632 40.800 0.014 0.000 0.912 133 D HN 0.593 nan 8.370 nan 0.000 0.521 134 S N -1.068 114.616 115.700 -0.027 0.000 2.767 134 S HA 0.360 4.830 4.470 0.000 0.000 0.300 134 S C 1.052 175.636 174.600 -0.026 0.000 1.123 134 S CA -0.583 57.602 58.200 -0.026 0.000 0.992 134 S CB 2.289 65.468 63.200 -0.034 0.000 1.138 134 S HN -0.044 nan 8.310 nan 0.000 0.550 135 E N 0.630 120.817 120.200 -0.021 0.000 2.046 135 E HA -0.145 4.205 4.350 0.000 0.000 0.190 135 E C 1.705 178.291 176.600 -0.023 0.000 0.982 135 E CA 1.562 57.952 56.400 -0.017 0.000 0.800 135 E CB -0.195 29.497 29.700 -0.013 0.000 0.756 135 E HN 0.736 nan 8.360 nan 0.000 0.449 136 E N 0.314 120.496 120.200 -0.031 0.000 2.358 136 E HA 0.065 4.415 4.350 0.000 0.000 0.195 136 E C 1.222 177.786 176.600 -0.060 0.000 1.010 136 E CA 0.757 57.135 56.400 -0.036 0.000 0.856 136 E CB -0.388 29.292 29.700 -0.033 0.000 0.795 136 E HN 0.299 nan 8.360 nan 0.000 0.504 137 G N 1.197 109.946 108.800 -0.085 0.000 2.693 137 G HA2 -0.043 3.917 3.960 0.000 0.000 0.226 137 G HA3 -0.043 3.917 3.960 0.000 0.000 0.226 137 G C -0.227 174.533 174.900 -0.233 0.000 1.354 137 G CA -0.024 44.978 45.100 -0.162 0.000 0.873 137 G HN 0.704 nan 8.290 nan 0.000 0.562 138 A N -1.290 121.255 122.820 -0.458 0.000 2.281 138 A HA 0.946 5.266 4.320 0.000 0.000 0.329 138 A C 0.233 177.648 177.584 -0.283 0.000 1.122 138 A CA 0.597 52.362 52.037 -0.453 0.000 0.850 138 A CB 1.543 20.105 19.000 -0.731 0.000 1.207 138 A HN 1.689 nan 8.150 nan 0.000 0.495 139 T N 0.560 115.068 114.554 -0.076 0.000 2.890 139 T HA 0.509 4.859 4.350 0.000 0.000 0.295 139 T C -0.881 173.908 174.700 0.149 0.000 0.993 139 T CA -0.211 61.934 62.100 0.075 0.000 0.979 139 T CB 0.503 69.392 68.868 0.036 0.000 0.967 139 T HN 0.715 nan 8.240 nan 0.000 0.441 140 c N 2.382 121.145 118.600 0.273 0.000 2.848 140 c HA 1.032 5.602 4.570 0.000 0.000 0.317 140 c C -0.068 174.171 174.090 0.248 0.000 1.260 140 c CA -0.522 55.975 56.329 0.280 0.000 1.656 140 c CB 1.321 44.051 42.510 0.367 0.000 2.174 140 c HN 1.077 nan 8.230 nan 0.000 0.479 141 A N 0.695 123.679 122.820 0.274 0.000 2.547 141 A HA 0.825 5.145 4.320 0.000 0.000 0.297 141 A C -1.515 176.132 177.584 0.105 0.000 1.056 141 A CA -0.412 51.699 52.037 0.124 0.000 0.688 141 A CB 1.519 20.564 19.000 0.075 0.000 1.282 141 A HN 1.477 nan 8.150 nan 0.000 0.400 142 V N 1.980 121.823 119.914 -0.119 0.000 2.808 142 V HA 0.624 4.744 4.120 0.000 0.000 0.308 142 V C -1.146 174.796 176.094 -0.253 0.000 1.099 142 V CA -0.732 61.424 62.300 -0.240 0.000 0.920 142 V CB 2.031 33.465 31.823 -0.648 0.000 1.014 142 V HN 0.917 nan 8.190 nan 0.000 0.425 143 K N 5.405 125.662 120.400 -0.237 0.000 2.130 143 K HA 0.634 4.954 4.320 0.000 0.000 0.268 143 K C -1.444 174.786 176.600 -0.617 0.000 0.983 143 K CA -0.156 55.995 56.287 -0.227 0.000 0.893 143 K CB 1.670 34.150 32.500 -0.033 0.000 1.066 143 K HN 0.561 nan 8.250 nan 0.000 0.450 144 F N 0.185 119.915 119.950 -0.367 0.000 2.522 144 F HA 0.665 5.192 4.527 0.000 0.000 0.324 144 F C 0.724 176.276 175.800 -0.413 0.000 1.077 144 F CA -0.332 57.450 58.000 -0.362 0.000 0.944 144 F CB 2.524 41.507 39.000 -0.030 0.000 1.175 144 F HN 0.642 nan 8.300 nan 0.000 0.468 145 G N 0.228 108.893 108.800 -0.226 0.000 2.368 145 G HA2 0.344 4.304 3.960 0.000 0.000 0.293 145 G HA3 0.344 4.304 3.960 0.000 0.000 0.293 145 G C -1.589 173.478 174.900 0.279 0.000 1.467 145 G CA -0.961 44.161 45.100 0.036 0.000 0.804 145 G HN 0.641 nan 8.290 nan 0.000 0.535 146 S N -0.220 115.683 115.700 0.339 0.000 2.552 146 S HA 0.064 4.534 4.470 0.000 0.000 0.289 146 S C 1.081 175.978 174.600 0.496 0.000 1.304 146 S CA 0.238 58.679 58.200 0.401 0.000 1.063 146 S CB 0.190 63.631 63.200 0.402 0.000 0.848 146 S HN 0.636 nan 8.310 nan 0.000 0.499 147 W N 4.599 126.047 121.300 0.245 0.000 2.453 147 W HA -0.016 4.644 4.660 0.000 0.000 0.289 147 W C 1.360 177.916 176.519 0.061 0.000 1.215 147 W CA 1.411 58.848 57.345 0.154 0.000 1.297 147 W CB 0.040 29.559 29.460 0.098 0.000 1.113 147 W HN 0.751 nan 8.180 nan 0.000 0.551 148 V N -3.204 116.783 119.914 0.122 0.000 3.635 148 V HA 0.238 4.358 4.120 0.000 0.000 0.266 148 V C -0.279 175.714 176.094 -0.168 0.000 1.316 148 V CA -0.019 62.212 62.300 -0.115 0.000 1.060 148 V CB -0.820 30.886 31.823 -0.196 0.000 0.820 148 V HN -0.051 nan 8.190 nan 0.000 0.447 149 Y N 2.522 122.895 120.300 0.122 0.000 2.342 149 Y HA 0.699 5.249 4.550 0.000 0.000 0.334 149 Y C 1.083 177.006 175.900 0.039 0.000 1.067 149 Y CA 0.003 58.156 58.100 0.088 0.000 1.128 149 Y CB 1.603 40.130 38.460 0.112 0.000 1.200 149 Y HN 0.272 nan 8.280 nan 0.000 0.464 150 S N 0.755 116.483 115.700 0.046 0.000 2.661 150 S HA 0.279 4.749 4.470 0.000 0.000 0.265 150 S C 1.504 175.970 174.600 -0.223 0.000 1.225 150 S CA -0.244 57.715 58.200 -0.401 0.000 0.986 150 S CB 0.888 63.641 63.200 -0.745 0.000 1.008 150 S HN 0.944 nan 8.310 nan 0.000 0.565 151 G N -0.462 108.093 108.800 -0.408 0.000 2.586 151 G HA2 -0.017 3.943 3.960 0.000 0.000 0.215 151 G HA3 -0.017 3.943 3.960 0.000 0.000 0.215 151 G C 0.565 175.439 174.900 -0.043 0.000 1.128 151 G CA 0.194 45.169 45.100 -0.208 0.000 0.774 151 G HN 0.597 nan 8.290 nan 0.000 0.543 152 F N 0.227 120.118 119.950 -0.099 0.000 2.743 152 F HA 0.273 4.800 4.527 0.000 0.000 0.297 152 F C 2.225 178.012 175.800 -0.021 0.000 1.131 152 F CA 0.079 58.049 58.000 -0.050 0.000 1.426 152 F CB 0.300 39.270 39.000 -0.050 0.000 1.116 152 F HN 0.194 nan 8.300 nan 0.000 0.583 153 E N -0.590 119.713 120.200 0.171 0.000 2.256 153 E HA 0.269 4.619 4.350 0.000 0.000 0.198 153 E C 0.209 176.802 176.600 -0.011 0.000 0.908 153 E CA 0.482 56.935 56.400 0.089 0.000 0.915 153 E CB 0.877 30.695 29.700 0.197 0.000 0.890 153 E HN 0.052 nan 8.360 nan 0.000 0.484 154 I N 1.358 121.942 120.570 0.024 0.000 2.466 154 I HA 0.279 4.449 4.170 0.000 0.000 0.289 154 I C -1.087 175.062 176.117 0.053 0.000 1.026 154 I CA -0.897 60.412 61.300 0.015 0.000 1.078 154 I CB 1.827 39.845 38.000 0.031 0.000 1.249 154 I HN -0.085 nan 8.210 nan 0.000 0.429 155 D N 6.813 127.247 120.400 0.055 0.000 2.256 155 D HA 0.478 5.118 4.640 0.000 0.000 0.240 155 D C -0.599 175.744 176.300 0.072 0.000 1.062 155 D CA -0.204 53.832 54.000 0.061 0.000 0.832 155 D CB 1.492 42.327 40.800 0.058 0.000 1.135 155 D HN 0.294 nan 8.370 nan 0.000 0.484 156 L N 2.802 124.070 121.223 0.076 0.000 2.399 156 L HA 0.492 4.832 4.340 0.000 0.000 0.266 156 L C 0.618 177.528 176.870 0.068 0.000 1.114 156 L CA -0.416 54.473 54.840 0.081 0.000 0.804 156 L CB 1.054 43.169 42.059 0.093 0.000 1.146 156 L HN 0.212 nan 8.230 nan 0.000 0.451 157 K N 0.178 120.617 120.400 0.064 0.000 2.536 157 K HA 0.550 4.870 4.320 0.000 0.000 0.269 157 K C -1.190 175.436 176.600 0.043 0.000 0.965 157 K CA -0.578 55.740 56.287 0.051 0.000 0.860 157 K CB 2.648 35.177 32.500 0.049 0.000 1.423 157 K HN 0.739 nan 8.250 nan 0.000 0.438 158 T N -1.998 112.577 114.554 0.034 0.000 2.916 158 T HA 0.333 4.683 4.350 0.000 0.000 0.292 158 T C 0.032 174.743 174.700 0.017 0.000 1.055 158 T CA -0.766 61.349 62.100 0.024 0.000 1.009 158 T CB 1.452 70.337 68.868 0.028 0.000 1.118 158 T HN 0.392 nan 8.240 nan 0.000 0.497 159 D N 0.418 120.823 120.400 0.008 0.000 2.305 159 D HA 0.152 4.792 4.640 0.000 0.000 0.206 159 D C 0.745 177.049 176.300 0.006 0.000 0.974 159 D CA 0.980 54.983 54.000 0.005 0.000 0.871 159 D CB 0.576 41.375 40.800 -0.001 0.000 0.947 159 D HN 0.717 nan 8.370 nan 0.000 0.516 160 T N -0.882 113.676 114.554 0.007 0.000 2.885 160 T HA 0.138 4.488 4.350 0.000 0.000 0.322 160 T C -1.008 173.699 174.700 0.011 0.000 1.387 160 T CA -0.668 61.437 62.100 0.007 0.000 1.041 160 T CB 1.620 70.490 68.868 0.004 0.000 1.287 160 T HN -0.389 nan 8.240 nan 0.000 0.491 161 D N 1.509 121.914 120.400 0.009 0.000 2.340 161 D HA 0.116 4.756 4.640 0.000 0.000 0.220 161 D C 0.398 176.699 176.300 0.002 0.000 1.039 161 D CA 0.468 54.473 54.000 0.008 0.000 0.866 161 D CB 0.408 41.212 40.800 0.007 0.000 0.913 161 D HN 0.386 nan 8.370 nan 0.000 0.523 162 Q N 1.147 120.948 119.800 0.001 0.000 2.421 162 Q HA 0.209 4.549 4.340 0.000 0.000 0.242 162 Q C -0.840 175.157 176.000 -0.005 0.000 1.024 162 Q CA -0.457 55.343 55.803 -0.005 0.000 0.891 162 Q CB 0.774 29.510 28.738 -0.004 0.000 1.222 162 Q HN -0.195 nan 8.270 nan 0.000 0.483 163 V N 3.967 123.873 119.914 -0.013 0.000 2.617 163 V HA -0.051 4.069 4.120 0.000 0.000 0.304 163 V C 0.463 176.548 176.094 -0.016 0.000 1.040 163 V CA 0.243 62.536 62.300 -0.012 0.000 1.149 163 V CB 0.621 32.416 31.823 -0.046 0.000 0.914 163 V HN 0.748 nan 8.190 nan 0.000 0.487 164 D N 4.687 125.078 120.400 -0.016 0.000 2.338 164 D HA 0.173 4.813 4.640 0.000 0.000 0.255 164 D C 0.460 176.755 176.300 -0.007 0.000 1.237 164 D CA 0.080 54.071 54.000 -0.014 0.000 0.883 164 D CB 0.873 41.659 40.800 -0.023 0.000 1.087 164 D HN 0.479 nan 8.370 nan 0.000 0.485 165 L N 2.838 124.067 121.223 0.010 0.000 2.769 165 L HA 0.054 4.394 4.340 0.000 0.000 0.240 165 L C 1.931 178.852 176.870 0.085 0.000 1.163 165 L CA -0.123 54.744 54.840 0.044 0.000 0.962 165 L CB 0.050 42.100 42.059 -0.015 0.000 1.258 165 L HN 0.303 nan 8.230 nan 0.000 0.513 166 S N -2.445 113.293 115.700 0.063 0.000 2.603 166 S HA 0.006 4.476 4.470 0.000 0.000 0.229 166 S C 1.330 175.989 174.600 0.098 0.000 0.972 166 S CA 0.357 58.601 58.200 0.073 0.000 0.935 166 S CB 0.041 63.273 63.200 0.055 0.000 0.769 166 S HN 0.253 nan 8.310 nan 0.000 0.536 167 S N 0.067 115.836 115.700 0.115 0.000 2.749 167 S HA 0.331 4.801 4.470 0.000 0.000 0.246 167 S C -0.468 174.226 174.600 0.156 0.000 1.023 167 S CA -0.709 57.569 58.200 0.130 0.000 1.012 167 S CB -0.101 63.178 63.200 0.131 0.000 0.942 167 S HN 0.642 nan 8.310 nan 0.000 0.531 168 Y N 2.601 122.941 120.300 0.066 0.000 2.526 168 Y HA 0.171 4.721 4.550 0.000 0.000 0.330 168 Y C 0.048 176.037 175.900 0.149 0.000 1.156 168 Y CA -0.645 57.511 58.100 0.093 0.000 1.419 168 Y CB 0.149 38.647 38.460 0.063 0.000 1.250 168 Y HN 0.303 nan 8.280 nan 0.000 0.540 169 Y N 6.130 126.145 120.300 -0.476 0.000 2.677 169 Y HA 0.178 4.729 4.550 0.000 0.000 0.335 169 Y C 0.978 176.819 175.900 -0.099 0.000 1.162 169 Y CA -0.406 57.537 58.100 -0.260 0.000 1.483 169 Y CB 0.386 38.665 38.460 -0.302 0.000 1.209 169 Y HN 0.772 nan 8.280 nan 0.000 0.528 170 A N 3.600 126.284 122.820 -0.227 0.000 2.172 170 A HA -0.068 4.252 4.320 0.000 0.000 0.216 170 A C 1.627 178.962 177.584 -0.414 0.000 1.154 170 A CA 1.588 53.505 52.037 -0.200 0.000 0.701 170 A CB -0.264 18.679 19.000 -0.095 0.000 0.789 170 A HN 0.631 nan 8.150 nan 0.000 0.465 171 S N -0.597 114.478 115.700 -1.041 0.000 2.749 171 S HA 0.204 4.674 4.470 0.000 0.000 0.246 171 S C 0.545 174.782 174.600 -0.604 0.000 1.023 171 S CA 0.105 57.842 58.200 -0.772 0.000 1.012 171 S CB 0.025 62.854 63.200 -0.619 0.000 0.942 171 S HN 0.555 nan 8.310 nan 0.000 0.531 172 S N 1.867 117.287 115.700 -0.466 0.000 2.559 172 S HA 0.041 4.511 4.470 0.000 0.000 0.282 172 S C 1.334 175.950 174.600 0.026 0.000 1.336 172 S CA -0.011 58.224 58.200 0.060 0.000 1.037 172 S CB 0.434 63.717 63.200 0.139 0.000 0.853 172 S HN 0.198 nan 8.310 nan 0.000 0.523 173 K N 1.803 122.206 120.400 0.006 0.000 2.365 173 K HA 0.013 4.333 4.320 0.000 0.000 0.199 173 K C -0.487 175.804 176.600 -0.514 0.000 1.045 173 K CA 0.929 57.048 56.287 -0.281 0.000 0.962 173 K CB -0.227 32.020 32.500 -0.421 0.000 0.759 173 K HN 0.665 nan 8.250 nan 0.000 0.469 174 Y N 1.165 121.589 120.300 0.205 0.000 2.391 174 Y HA 0.182 4.732 4.550 0.000 0.000 0.341 174 Y C 0.144 176.217 175.900 0.288 0.000 0.965 174 Y CA -1.516 56.739 58.100 0.259 0.000 1.067 174 Y CB 1.336 40.009 38.460 0.356 0.000 1.199 174 Y HN -0.020 nan 8.280 nan 0.000 0.450 175 E N 2.791 123.180 120.200 0.315 0.000 2.242 175 E HA 0.513 4.863 4.350 0.000 0.000 0.275 175 E C -0.941 175.708 176.600 0.081 0.000 1.002 175 E CA -0.756 55.752 56.400 0.180 0.000 0.841 175 E CB 1.447 31.206 29.700 0.099 0.000 1.109 175 E HN 0.373 nan 8.360 nan 0.000 0.394 176 I N 3.533 123.993 120.570 -0.184 0.000 2.428 176 I HA 0.050 4.220 4.170 0.000 0.000 0.289 176 I C 0.971 177.037 176.117 -0.086 0.000 1.019 176 I CA -0.368 60.808 61.300 -0.207 0.000 1.351 176 I CB 0.977 38.668 38.000 -0.516 0.000 1.412 176 I HN 0.800 nan 8.210 nan 0.000 0.513 177 L N 3.917 125.132 121.223 -0.013 0.000 2.316 177 L HA 0.111 4.451 4.340 0.000 0.000 0.207 177 L C 0.589 177.447 176.870 -0.020 0.000 1.070 177 L CA 0.490 55.325 54.840 -0.008 0.000 0.820 177 L CB -0.002 42.066 42.059 0.016 0.000 0.992 177 L HN 0.801 nan 8.230 nan 0.000 0.466 178 S N -1.061 114.628 115.700 -0.017 0.000 2.567 178 S HA 0.784 5.254 4.470 0.000 0.000 0.270 178 S C -1.095 173.486 174.600 -0.033 0.000 1.152 178 S CA -0.383 57.802 58.200 -0.025 0.000 0.835 178 S CB 2.364 65.559 63.200 -0.009 0.000 1.115 178 S HN 0.092 nan 8.310 nan 0.000 0.459 179 A N 1.422 124.215 122.820 -0.045 0.000 2.550 179 A HA 0.750 5.070 4.320 0.000 0.000 0.282 179 A C -0.258 177.292 177.584 -0.057 0.000 1.071 179 A CA -0.174 51.825 52.037 -0.064 0.000 0.838 179 A CB 0.624 19.570 19.000 -0.089 0.000 1.361 179 A HN 1.709 nan 8.150 nan 0.000 0.408 180 T N -0.201 114.319 114.554 -0.057 0.000 2.932 180 T HA 0.770 5.120 4.350 0.000 0.000 0.289 180 T C -0.587 174.077 174.700 -0.061 0.000 1.039 180 T CA -0.631 61.444 62.100 -0.043 0.000 1.024 180 T CB 1.606 70.460 68.868 -0.023 0.000 1.090 180 T HN 0.950 nan 8.240 nan 0.000 0.496 181 Q N 0.611 120.393 119.800 -0.030 0.000 2.337 181 Q HA 0.550 4.890 4.340 0.000 0.000 0.260 181 Q C -1.542 174.466 176.000 0.013 0.000 0.982 181 Q CA -0.875 54.918 55.803 -0.015 0.000 0.734 181 Q CB 1.451 30.213 28.738 0.040 0.000 1.272 181 Q HN 0.623 nan 8.270 nan 0.000 0.461 182 T N 1.997 116.559 114.554 0.014 0.000 2.840 182 T HA 0.374 4.724 4.350 0.000 0.000 0.287 182 T C -0.510 174.213 174.700 0.038 0.000 0.991 182 T CA -0.733 61.381 62.100 0.024 0.000 0.964 182 T CB 1.546 70.423 68.868 0.016 0.000 0.954 182 T HN 0.567 nan 8.240 nan 0.000 0.438 183 R N 2.698 123.224 120.500 0.043 0.000 2.570 183 R HA 0.194 4.534 4.340 0.000 0.000 0.277 183 R C -0.552 175.777 176.300 0.047 0.000 1.039 183 R CA 0.257 56.388 56.100 0.052 0.000 1.065 183 R CB 0.423 30.752 30.300 0.048 0.000 0.964 183 R HN 0.642 nan 8.270 nan 0.000 0.428 184 Q N 2.503 122.338 119.800 0.058 0.000 2.372 184 Q HA 0.400 4.740 4.340 0.000 0.000 0.273 184 Q C -1.439 174.593 176.000 0.053 0.000 1.078 184 Q CA -1.067 54.767 55.803 0.052 0.000 0.806 184 Q CB 3.061 31.834 28.738 0.058 0.000 1.332 184 Q HN 0.368 nan 8.270 nan 0.000 0.435 185 V N 2.274 122.205 119.914 0.028 0.000 2.417 185 V HA 0.392 4.512 4.120 0.000 0.000 0.291 185 V C -0.575 175.502 176.094 -0.029 0.000 1.024 185 V CA -0.633 61.667 62.300 -0.001 0.000 0.861 185 V CB 1.410 33.223 31.823 -0.016 0.000 0.985 185 V HN 0.706 nan 8.190 nan 0.000 0.436 186 Q N 3.378 123.143 119.800 -0.058 0.000 2.372 186 Q HA 0.556 4.896 4.340 0.000 0.000 0.273 186 Q C -1.273 174.595 176.000 -0.219 0.000 1.078 186 Q CA -0.826 54.888 55.803 -0.148 0.000 0.806 186 Q CB 2.869 31.456 28.738 -0.252 0.000 1.332 186 Q HN 0.706 nan 8.270 nan 0.000 0.435 187 H N 1.136 120.118 119.070 -0.146 0.000 2.467 187 H HA 0.317 4.873 4.556 0.000 0.000 0.331 187 H C -1.055 174.114 175.328 -0.265 0.000 1.120 187 H CA -0.124 55.889 56.048 -0.058 0.000 1.270 187 H CB 0.950 30.697 29.762 -0.026 0.000 1.466 187 H HN 0.543 nan 8.280 nan 0.000 0.504 188 Y N 0.233 120.583 120.300 0.084 0.000 2.409 188 Y HA -0.013 4.537 4.550 0.000 0.000 0.339 188 Y C 1.704 177.602 175.900 -0.003 0.000 1.033 188 Y CA -0.521 57.553 58.100 -0.043 0.000 1.094 188 Y CB 1.700 40.017 38.460 -0.239 0.000 1.210 188 Y HN 0.645 nan 8.280 nan 0.000 0.456 189 S N -0.513 115.253 115.700 0.110 0.000 2.465 189 S HA -0.224 4.246 4.470 0.000 0.000 0.241 189 S C 1.792 176.426 174.600 0.057 0.000 1.000 189 S CA 1.302 59.539 58.200 0.061 0.000 0.964 189 S CB -1.124 62.095 63.200 0.031 0.000 0.763 189 S HN 0.903 nan 8.310 nan 0.000 0.512 190 C N 0.052 119.387 119.300 0.057 0.000 2.450 190 C HA 0.398 4.858 4.460 0.000 0.000 0.279 190 C C 1.063 176.090 174.990 0.061 0.000 1.335 190 C CA -0.914 58.120 59.018 0.027 0.000 1.749 190 C CB -1.914 25.808 27.740 -0.030 0.000 1.963 190 C HN 0.641 nan 8.230 nan 0.000 0.501 191 C N 0.781 120.152 119.300 0.119 0.000 2.608 191 C HA 0.487 4.947 4.460 0.000 0.000 0.325 191 C C -1.409 173.719 174.990 0.230 0.000 1.147 191 C CA -0.560 58.563 59.018 0.176 0.000 1.359 191 C CB 1.754 29.644 27.740 0.250 0.000 1.912 191 C HN 0.299 nan 8.230 nan 0.000 0.466 192 P HA 0.002 nan 4.420 nan 0.000 0.224 192 P C 0.030 177.469 177.300 0.230 0.000 1.157 192 P CA 0.999 64.221 63.100 0.203 0.000 0.799 192 P CB 0.290 32.078 31.700 0.147 0.000 0.809 193 E N 2.057 122.307 120.200 0.083 0.000 2.398 193 E HA 0.166 4.516 4.350 0.000 0.000 0.263 193 E C -2.234 174.086 176.600 -0.466 0.000 1.046 193 E CA -1.910 54.274 56.400 -0.360 0.000 0.908 193 E CB -1.110 28.277 29.700 -0.521 0.000 0.963 193 E HN 0.270 nan 8.360 nan 0.000 0.431 194 P HA 0.164 nan 4.420 nan 0.000 0.276 194 P C -1.200 175.692 177.300 -0.679 0.000 1.252 194 P CA -0.297 62.342 63.100 -0.768 0.000 0.802 194 P CB 0.398 31.710 31.700 -0.647 0.000 1.035 195 Y N -0.332 119.828 120.300 -0.233 0.000 2.536 195 Y HA 0.615 5.165 4.550 0.000 0.000 0.347 195 Y C 0.207 176.114 175.900 0.012 0.000 1.000 195 Y CA -0.728 57.353 58.100 -0.033 0.000 1.051 195 Y CB 1.856 40.406 38.460 0.151 0.000 1.259 195 Y HN 0.080 nan 8.280 nan 0.000 0.468 196 I N 2.456 123.148 120.570 0.204 0.000 2.499 196 I HA 0.360 4.530 4.170 0.000 0.000 0.288 196 I C -1.530 174.714 176.117 0.211 0.000 1.048 196 I CA -0.728 60.663 61.300 0.152 0.000 1.062 196 I CB 1.883 39.932 38.000 0.081 0.000 1.238 196 I HN 0.638 nan 8.210 nan 0.000 0.426 197 D N 4.747 125.258 120.400 0.186 0.000 2.493 197 D HA 0.653 5.293 4.640 0.000 0.000 0.239 197 D C -1.137 175.227 176.300 0.107 0.000 1.049 197 D CA -0.724 53.364 54.000 0.148 0.000 1.008 197 D CB 2.140 43.043 40.800 0.172 0.000 1.398 197 D HN 0.125 nan 8.370 nan 0.000 0.513 198 V N 1.078 121.054 119.914 0.103 0.000 2.409 198 V HA 0.400 4.520 4.120 0.000 0.000 0.291 198 V C -0.545 175.605 176.094 0.093 0.000 1.020 198 V CA -0.875 61.490 62.300 0.107 0.000 0.848 198 V CB 1.019 32.928 31.823 0.144 0.000 0.990 198 V HN 0.599 nan 8.190 nan 0.000 0.430 199 N N 3.988 122.716 118.700 0.047 0.000 2.419 199 N HA 0.361 5.101 4.740 0.000 0.000 0.264 199 N C -0.919 174.562 175.510 -0.048 0.000 1.031 199 N CA -0.361 52.695 53.050 0.010 0.000 0.951 199 N CB 1.290 39.788 38.487 0.018 0.000 1.101 199 N HN 0.584 nan 8.380 nan 0.000 0.488 200 L N 5.105 126.258 121.223 -0.116 0.000 2.257 200 L HA 0.493 4.833 4.340 0.000 0.000 0.290 200 L C -1.187 175.590 176.870 -0.154 0.000 1.044 200 L CA -0.485 54.215 54.840 -0.235 0.000 0.810 200 L CB 0.964 42.733 42.059 -0.483 0.000 1.193 200 L HN 0.278 nan 8.230 nan 0.000 0.425 201 V N 6.203 126.056 119.914 -0.102 0.000 2.384 201 V HA 0.528 4.648 4.120 0.000 0.000 0.287 201 V C -0.381 175.696 176.094 -0.028 0.000 1.020 201 V CA -0.638 61.641 62.300 -0.034 0.000 0.850 201 V CB 1.690 33.509 31.823 -0.007 0.000 0.987 201 V HN 0.503 nan 8.190 nan 0.000 0.436 202 V N 5.847 125.776 119.914 0.025 0.000 2.487 202 V HA 0.498 4.618 4.120 0.000 0.000 0.298 202 V C -0.184 176.042 176.094 0.220 0.000 1.028 202 V CA -0.839 61.487 62.300 0.044 0.000 0.860 202 V CB 2.010 33.802 31.823 -0.051 0.000 0.991 202 V HN 0.817 nan 8.190 nan 0.000 0.427 203 K N 5.912 126.436 120.400 0.206 0.000 2.221 203 K HA 0.814 5.134 4.320 0.000 0.000 0.258 203 K C -1.107 175.705 176.600 0.353 0.000 0.944 203 K CA -0.418 56.026 56.287 0.261 0.000 0.823 203 K CB 2.333 34.887 32.500 0.089 0.000 1.113 203 K HN 0.643 nan 8.250 nan 0.000 0.431 204 F N -0.749 119.198 119.950 -0.006 0.000 2.719 204 F HA 0.597 5.124 4.527 0.000 0.000 0.309 204 F C -1.196 174.641 175.800 0.062 0.000 1.138 204 F CA -1.411 56.602 58.000 0.022 0.000 0.943 204 F CB 1.408 40.425 39.000 0.029 0.000 1.304 204 F HN 0.494 nan 8.300 nan 0.000 0.445 205 R N 0.225 120.809 120.500 0.139 0.000 2.799 205 R HA 0.489 4.829 4.340 0.000 0.000 0.270 205 R C -1.617 174.838 176.300 0.257 0.000 1.010 205 R CA -1.052 55.094 56.100 0.077 0.000 0.916 205 R CB 1.913 32.224 30.300 0.018 0.000 1.228 205 R HN 0.773 nan 8.270 nan 0.000 0.469 206 E N 1.625 121.947 120.200 0.203 0.000 2.480 206 E HA -0.058 4.292 4.350 0.000 0.000 0.258 206 E C -0.374 176.245 176.600 0.033 0.000 0.984 206 E CA 0.087 56.549 56.400 0.102 0.000 0.930 206 E CB 0.720 30.445 29.700 0.042 0.000 0.936 206 E HN 0.290 nan 8.360 nan 0.000 0.466 207 R N 4.409 124.896 120.500 -0.023 0.000 2.357 207 R HA 0.018 4.358 4.340 0.000 0.000 0.330 207 R C -0.140 176.142 176.300 -0.029 0.000 1.102 207 R CA 0.134 56.227 56.100 -0.011 0.000 0.974 207 R CB 0.116 30.403 30.300 -0.021 0.000 1.002 207 R HN 0.392 nan 8.270 nan 0.000 0.463 208 R N 0.000 120.493 120.500 -0.011 0.000 2.786 208 R HA 0.000 4.340 4.340 0.000 0.000 0.208 208 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 208 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535